(2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C21H29N5O5 — CID 145454160

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H29N5O5/c1-3-11(2)18(26-19(28)14(22)9-17(23)27)20(29)25-16(21(30)31)8-12-10-24-15-7-5-4-6-13(12)15/h4-7,10-11,14,16,18,24H,3,8-9,22H2,1-2H3,(H2,23,27)(H,25,29)(H,26,28)(H,30,31)/t11-,14-,16-,18-/m0/s1
InChIKeyGOKCTAJWRPSCHP-VHWLVUOQSA-N
MW431.49 g/mol
LogP0.01
Rot. Bonds11

About (2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 145454160) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID145454160
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H29N5O5/c1-3-11(2)18(26-19(28)14(22)9-17(23)27)20(29)25-16(21(30)31)8-12-10-24-15-7-5-4-6-13(12)15/h4-7,10-11,14,16,18,24H,3,8-9,22H2,1-2H3,(H2,23,27)(H,25,29)(H,26,28)(H,30,31)/t11-,14-,16-,18-/m0/s1
InChIKeyGOKCTAJWRPSCHP-VHWLVUOQSA-N
XLogP0.01
TPSA180.40 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 50.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 22656012
3-amino-4-[[4-amino-1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247500
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250294
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 22659038
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18253471
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145456454
3-amino-4-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247899
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236211
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250314
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22658795
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 22659067
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22659255

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 145454160) is (2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is GOKCTAJWRPSCHP-VHWLVUOQSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-3-11(2)18(26-19(28)14(22)9-17(23)27)20(29)25-16(21(30)31)8-12-10-24-15-7-5-4-6-13(12)15/h4-7,10-11,14,16,18,24H,3,8-9,22H2,1-2H3,(H2,23,27)(H,25,29)(H,26,28)(H,30,31)/t11-,14-,16-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 431.49 g/mol, XLogP of 0.01, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 145454160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).