(2S)-6-amino-2-[(carbamoylamino)-[(2S)-4-carboxy-2-(hydroxyamino)butanoyl]amino]hexanoic acid

C12H23N5O7 — CID 175843988

IUPAC(2S)-6-amino-2-[(carbamoylamino)-[(2S)-4-carboxy-2-(hydroxyamino)butanoyl]amino]hexanoic acid
SMILESNCCCC[C@@H](C(=O)O)N(NC(N)=O)C(=O)[C@H](CCC(=O)O)NO
InChIInChI=1S/C12H23N5O7/c13-6-2-1-3-8(11(21)22)17(15-12(14)23)10(20)7(16-24)4-5-9(18)19/h7-8,16,24H,1-6,13H2,(H,18,19)(H,21,22)(H3,14,15,23)/t7-,8-/m0/s1
InChIKeyUSQSBYRKDHTXTI-YUMQZZPRSA-N
MW349.34 g/mol
LogP-1.81
Rot. Bonds11

About (2S)-6-amino-2-[(carbamoylamino)-[(2S)-4-carboxy-2-(hydroxyamino)butanoyl]amino]hexanoic acid

(2S)-6-amino-2-[(carbamoylamino)-[(2S)-4-carboxy-2-(hydroxyamino)butanoyl]amino]hexanoic acid (PubChem CID 175843988) has the molecular formula C12H23N5O7 and a molecular weight of 349.34 g/mol. Its IUPAC name is (2S)-6-amino-2-[(carbamoylamino)-[(2S)-4-carboxy-2-(hydroxyamino)butanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(carbamoylamino)-[(2S)-4-carboxy-2-(hydroxyamino)butanoyl]amino]hexanoic acid
PubChem CID175843988
Molecular FormulaC12H23N5O7
Molecular Weight349.34 g/mol
Exact Mass349.16
IUPAC Name(2S)-6-amino-2-[(carbamoylamino)-[(2S)-4-carboxy-2-(hydroxyamino)butanoyl]amino]hexanoic acid
SMILESNCCCC[C@@H](C(=O)O)N(NC(N)=O)C(=O)[C@H](CCC(=O)O)NO
InChIInChI=1S/C12H23N5O7/c13-6-2-1-3-8(11(21)22)17(15-12(14)23)10(20)7(16-24)4-5-9(18)19/h7-8,16,24H,1-6,13H2,(H,18,19)(H,21,22)(H3,14,15,23)/t7-,8-/m0/s1
InChIKeyUSQSBYRKDHTXTI-YUMQZZPRSA-N
XLogP-1.81
TPSA208.31 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.34
LogP ≤ 5-1.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-amino-2-(hydroxyamino)hexanoic acid
CID 87193141
(2S)-6-amino-2-(hydroxyamino)hexanoic acid;propanoic acid
CID 118384370
2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid
CID 175480965
(2R)-2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid
CID 102061405
(2S)-2-(carbamoylamino)pentanedioic acid;zinc
CID 174598695
(2S)-2-(carbamoylamino)pentanedioic acid;copper
CID 159494539
6-amino-2-(diiodoamino)hexanoic acid
CID 175237266
(2S)-2-(carbamoylamino)pentanedioic acid;hydrate
CID 141207509
2-[[(2S)-6-amino-2-[bis[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 89332666
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
4,9-diaminononanoic acid
CID 88791042
(2S)-6-amino-2-[di(propan-2-yl)amino]hexanoic acid
CID 150108342

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(carbamoylamino)-[(2S)-4-carboxy-2-(hydroxyamino)butanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(carbamoylamino)-[(2S)-4-carboxy-2-(hydroxyamino)butanoyl]amino]hexanoic acid (CID 175843988) is (2S)-6-amino-2-[(carbamoylamino)-[(2S)-4-carboxy-2-(hydroxyamino)butanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(carbamoylamino)-[(2S)-4-carboxy-2-(hydroxyamino)butanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(carbamoylamino)-[(2S)-4-carboxy-2-(hydroxyamino)butanoyl]amino]hexanoic acid is NCCCC[C@@H](C(=O)O)N(NC(N)=O)C(=O)[C@H](CCC(=O)O)NO.
What is the InChIKey of (2S)-6-amino-2-[(carbamoylamino)-[(2S)-4-carboxy-2-(hydroxyamino)butanoyl]amino]hexanoic acid?
The InChIKey is USQSBYRKDHTXTI-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H23N5O7/c13-6-2-1-3-8(11(21)22)17(15-12(14)23)10(20)7(16-24)4-5-9(18)19/h7-8,16,24H,1-6,13H2,(H,18,19)(H,21,22)(H3,14,15,23)/t7-,8-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(carbamoylamino)-[(2S)-4-carboxy-2-(hydroxyamino)butanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[(carbamoylamino)-[(2S)-4-carboxy-2-(hydroxyamino)butanoyl]amino]hexanoic acid has a molecular weight of 349.34 g/mol, XLogP of -1.81, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(carbamoylamino)-[(2S)-4-carboxy-2-(hydroxyamino)butanoyl]amino]hexanoic acid is sourced from PubChem (CID 175843988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).