(2S,3R)-2-amino-5-deuterio-5-(diaminomethylideneamino)-3-hydroxypentanoic acid

C6H14N4O3 — CID 132839361

IUPAC(2S,3R)-2-amino-5-deuterio-5-(diaminomethylideneamino)-3-hydroxypentanoic acid
SMILES[2H]C(C[C@@H](O)[C@H](N)C(=O)O)N=C(N)N
InChIInChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4+/m1/s1/i2D/t2?,3-,4+
InChIKeyVIDUVSPOWYVZIC-QQUHPPKPSA-N
MW191.21 g/mol
LogP-2.58
Rot. Bonds5

About (2S,3R)-2-amino-5-deuterio-5-(diaminomethylideneamino)-3-hydroxypentanoic acid

(2S,3R)-2-amino-5-deuterio-5-(diaminomethylideneamino)-3-hydroxypentanoic acid (PubChem CID 132839361) has the molecular formula C6H14N4O3 and a molecular weight of 191.21 g/mol. Its IUPAC name is (2S,3R)-2-amino-5-deuterio-5-(diaminomethylideneamino)-3-hydroxypentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-5-deuterio-5-(diaminomethylideneamino)-3-hydroxypentanoic acid
PubChem CID132839361
Molecular FormulaC6H14N4O3
Molecular Weight191.21 g/mol
Exact Mass191.11
IUPAC Name(2S,3R)-2-amino-5-deuterio-5-(diaminomethylideneamino)-3-hydroxypentanoic acid
SMILES[2H]C(C[C@@H](O)[C@H](N)C(=O)O)N=C(N)N
InChIInChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4+/m1/s1/i2D/t2?,3-,4+
InChIKeyVIDUVSPOWYVZIC-QQUHPPKPSA-N
XLogP-2.58
TPSA147.95 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 5-2.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2,5-diamino-3-hydroxypentanoic acid
CID 14780344
(2S,3S)-2-amino-3-hydroxy-6-methylheptanoic acid
CID 154251758
(2S)-2-amino-3-hydroxyheptanoic acid
CID 139775906
(2S)-2-amino-4,4,5,5-tetradeuterio-5-(diaminomethylideneamino)(513C)pentanoic acid
CID 117064614
(2S,3S)-2-amino-3-hydroxy-4-phosphanylbutanoic acid
CID 87416612
(2S,3R)-2-amino-4-bromo-3-hydroxybutanoic acid
CID 130737323
(2S)-2-amino-4-(diaminomethylideneamino)butanoic acid
CID 11389551
2-amino-3,4,4,5,5-pentadeuterio-5-(diaminomethylideneamino)(413C)pentanoic acid
CID 51037640
2-amino-5-ethylsulfanyl-3-hydroxypentanoic acid
CID 116504445
(2S)-2-amino-3-hydroxypentanoic acid;hydrochloride
CID 87786903
(2R,4R)-2-amino-6-(diaminomethylideneamino)-4-hydroxyhexanoic acid
CID 5318222
(2S)-2-amino-5-(diaminomethylideneamino)-5-hydroxypentanoic acid
CID 71448989

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-5-deuterio-5-(diaminomethylideneamino)-3-hydroxypentanoic acid?
The IUPAC name of (2S,3R)-2-amino-5-deuterio-5-(diaminomethylideneamino)-3-hydroxypentanoic acid (CID 132839361) is (2S,3R)-2-amino-5-deuterio-5-(diaminomethylideneamino)-3-hydroxypentanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-5-deuterio-5-(diaminomethylideneamino)-3-hydroxypentanoic acid?
The canonical SMILES for (2S,3R)-2-amino-5-deuterio-5-(diaminomethylideneamino)-3-hydroxypentanoic acid is [2H]C(C[C@@H](O)[C@H](N)C(=O)O)N=C(N)N.
What is the InChIKey of (2S,3R)-2-amino-5-deuterio-5-(diaminomethylideneamino)-3-hydroxypentanoic acid?
The InChIKey is VIDUVSPOWYVZIC-QQUHPPKPSA-N. The full InChI is InChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4+/m1/s1/i2D/t2?,3-,4+.
What are the key properties of (2S,3R)-2-amino-5-deuterio-5-(diaminomethylideneamino)-3-hydroxypentanoic acid?
(2S,3R)-2-amino-5-deuterio-5-(diaminomethylideneamino)-3-hydroxypentanoic acid has a molecular weight of 191.21 g/mol, XLogP of -2.58, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-5-deuterio-5-(diaminomethylideneamino)-3-hydroxypentanoic acid is sourced from PubChem (CID 132839361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).