(2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid

C15H26N4O7S — CID 87191915

IUPAC(2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid
SMILESCCCCCN[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O7S/c1-2-3-4-7-16-10(15(24)25)5-6-12(20)18-11(9-27-19-26)14(23)17-8-13(21)22/h10-11,16H,2-9H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t10-,11-/m0/s1
InChIKeyQXDNACGAOYLFOZ-QWRGUYRKSA-N
MW406.46 g/mol
LogP0.10
Rot. Bonds16

About (2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid

(2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid (PubChem CID 87191915) has the molecular formula C15H26N4O7S and a molecular weight of 406.46 g/mol. Its IUPAC name is (2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid
PubChem CID87191915
Molecular FormulaC15H26N4O7S
Molecular Weight406.46 g/mol
Exact Mass406.15
IUPAC Name(2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid
SMILESCCCCCN[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O7S/c1-2-3-4-7-16-10(15(24)25)5-6-12(20)18-11(9-27-19-26)14(23)17-8-13(21)22/h10-11,16H,2-9H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t10-,11-/m0/s1
InChIKeyQXDNACGAOYLFOZ-QWRGUYRKSA-N
XLogP0.10
TPSA174.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-amino-5-[[1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 3514
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrate
CID 171777167
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 88845059
2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid
CID 175606443
methyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate
CID 170205804
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 14128697
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 88937937
2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 23634192
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
(2R)-2-amino-5-[[(2S)-3-[[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131700593

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid?
The IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid (CID 87191915) is (2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid?
The canonical SMILES for (2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid is CCCCCN[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid?
The InChIKey is QXDNACGAOYLFOZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H26N4O7S/c1-2-3-4-7-16-10(15(24)25)5-6-12(20)18-11(9-27-19-26)14(23)17-8-13(21)22/h10-11,16H,2-9H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t10-,11-/m0/s1.
What are the key properties of (2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid?
(2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid has a molecular weight of 406.46 g/mol, XLogP of 0.10, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid is sourced from PubChem (CID 87191915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).