(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfinylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C13H23N3O7S — CID 175845380

IUPAC(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfinylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCS(C)=O)C(=O)O
InChIInChI=1S/C13H23N3O7S/c1-7(15-12(20)8(14)3-4-10(17)18)11(19)16-9(13(21)22)5-6-24(2)23/h7-9H,3-6,14H2,1-2H3,(H,15,20)(H,16,19)(H,17,18)(H,21,22)/t7-,8-,9-,24?/m0/s1
InChIKeyJKVVYDAHXBFLTN-KQMYFNMRSA-N
MW365.41 g/mol
LogP-1.98
Rot. Bonds11

About (4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfinylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfinylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175845380) has the molecular formula C13H23N3O7S and a molecular weight of 365.41 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfinylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfinylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID175845380
Molecular FormulaC13H23N3O7S
Molecular Weight365.41 g/mol
Exact Mass365.13
IUPAC Name(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfinylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCS(C)=O)C(=O)O
InChIInChI=1S/C13H23N3O7S/c1-7(15-12(20)8(14)3-4-10(17)18)11(19)16-9(13(21)22)5-6-24(2)23/h7-9H,3-6,14H2,1-2H3,(H,15,20)(H,16,19)(H,17,18)(H,21,22)/t7-,8-,9-,24?/m0/s1
InChIKeyJKVVYDAHXBFLTN-KQMYFNMRSA-N
XLogP-1.98
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 5-1.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18262759
2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18262506
4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262473
4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 91746408
2-[[2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 23320490
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18262561
(4S)-4-amino-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455285
2-[2-[(2-amino-4-methylsulfinylbutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 91746382
4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264447
4-amino-5-[[1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266425
4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262503
2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]pentanedioic acid
CID 18221982

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfinylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfinylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 175845380) is (4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfinylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfinylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfinylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCS(C)=O)C(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfinylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is JKVVYDAHXBFLTN-KQMYFNMRSA-N. The full InChI is InChI=1S/C13H23N3O7S/c1-7(15-12(20)8(14)3-4-10(17)18)11(19)16-9(13(21)22)5-6-24(2)23/h7-9H,3-6,14H2,1-2H3,(H,15,20)(H,16,19)(H,17,18)(H,21,22)/t7-,8-,9-,24?/m0/s1.
What are the key properties of (4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfinylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfinylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 365.41 g/mol, XLogP of -1.98, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfinylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175845380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).