(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoic acid

C19H33N5O8 — CID 175894982

IUPAC(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](CCC(=O)O)C(=O)N(C)[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)C(C)C
InChIInChI=1S/C19H33N5O8/c1-10(2)15(16(28)23-13(18(30)31)6-5-9-21-19(20)32)24(4)17(29)12(22-11(3)25)7-8-14(26)27/h10,12-13,15H,5-9H2,1-4H3,(H,22,25)(H,23,28)(H,26,27)(H,30,31)(H3,20,21,32)/t12-,13-,15-/m0/s1
InChIKeyBSSAZEWHMSXQTK-YDHLFZDLSA-N
MW459.50 g/mol
LogP-1.14
Rot. Bonds14

About (4S)-4-acetamido-5-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoic acid

(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoic acid (PubChem CID 175894982) has the molecular formula C19H33N5O8 and a molecular weight of 459.50 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoic acid
PubChem CID175894982
Molecular FormulaC19H33N5O8
Molecular Weight459.50 g/mol
Exact Mass459.23
IUPAC Name(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](CCC(=O)O)C(=O)N(C)[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)C(C)C
InChIInChI=1S/C19H33N5O8/c1-10(2)15(16(28)23-13(18(30)31)6-5-9-21-19(20)32)24(4)17(29)12(22-11(3)25)7-8-14(26)27/h10,12-13,15H,5-9H2,1-4H3,(H,22,25)(H,23,28)(H,26,27)(H,30,31)(H3,20,21,32)/t12-,13-,15-/m0/s1
InChIKeyBSSAZEWHMSXQTK-YDHLFZDLSA-N
XLogP-1.14
TPSA208.23 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 5-1.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid
CID 175784350
(2R)-2-acetamidopentanedioic acid
CID 161394708
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175785735
2,5-diacetamidopentanoic acid
CID 10398396
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-5-(carbamoylamino)pentanoic acid
CID 175894839
(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoic acid
CID 175894860
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 175845382
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
sodium;(2S)-2-acetamidopentanedioic acid;hydride
CID 174759802
2-[(2-acetamido-3-carboxypropanoyl)amino]-5-amino-5-oxopentanoic acid
CID 73073678
(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 11722500

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoic acid (CID 175894982) is (4S)-4-acetamido-5-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-acetamido-5-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-acetamido-5-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoic acid is CC(=O)N[C@@H](CCC(=O)O)C(=O)N(C)[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)C(C)C.
What is the InChIKey of (4S)-4-acetamido-5-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoic acid?
The InChIKey is BSSAZEWHMSXQTK-YDHLFZDLSA-N. The full InChI is InChI=1S/C19H33N5O8/c1-10(2)15(16(28)23-13(18(30)31)6-5-9-21-19(20)32)24(4)17(29)12(22-11(3)25)7-8-14(26)27/h10,12-13,15H,5-9H2,1-4H3,(H,22,25)(H,23,28)(H,26,27)(H,30,31)(H3,20,21,32)/t12-,13-,15-/m0/s1.
What are the key properties of (4S)-4-acetamido-5-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoic acid?
(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoic acid has a molecular weight of 459.50 g/mol, XLogP of -1.14, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetamido-5-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 175894982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).