(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C19H26N4O4 — CID 10199409

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H26N4O4/c1-10(2)16(20)18(25)22-11(3)17(24)23-15(19(26)27)8-12-9-21-14-7-5-4-6-13(12)14/h4-7,9-11,15-16,21H,8,20H2,1-3H3,(H,22,25)(H,23,24)(H,26,27)/t11-,15-,16-/m0/s1
InChIKeyVJOWWOGRNXRQMF-UVBJJODRSA-N
MW374.44 g/mol
LogP0.77
Rot. Bonds8

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 10199409) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID10199409
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H26N4O4/c1-10(2)16(20)18(25)22-11(3)17(24)23-15(19(26)27)8-12-9-21-14-7-5-4-6-13(12)14/h4-7,9-11,15-16,21H,8,20H2,1-3H3,(H,22,25)(H,23,24)(H,26,27)/t11-,15-,16-/m0/s1
InChIKeyVJOWWOGRNXRQMF-UVBJJODRSA-N
XLogP0.77
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18232551
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 11965533
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18745453
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25234265
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145459055
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 22702076
2-amino-N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]-3-methylbutanamide
CID 172572084
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18301149
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18232552
2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18239341
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19942367
3-amino-4-[[1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246584

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 10199409) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is VJOWWOGRNXRQMF-UVBJJODRSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-10(2)16(20)18(25)22-11(3)17(24)23-15(19(26)27)8-12-9-21-14-7-5-4-6-13(12)14/h4-7,9-11,15-16,21H,8,20H2,1-3H3,(H,22,25)(H,23,24)(H,26,27)/t11-,15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 374.44 g/mol, XLogP of 0.77, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 10199409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).